StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
Abstract
is a code for computing accurate Quasi-Particle (QP) energies of molecules and material systems in the GW approximation. utilizes the stochastic Resolution of the Identity (sROI) technique to enable a massively-parallel implementation with computational costs that scale semi-linearly with system size, allowing the method to access systems with tens of thousands of electrons. We introduce a new implementation, , for which the main bottleneck steps have been ported to GPUs and which gives substantial performance improvements over previous versions of the code. We showcase the new code by computing band gaps of hydrogenated silicon clusters () containing up to 10001 atoms and 35144 electrons, and we obtain individual QP energies with a statistical precision of better than eV with times-to-solution on the order of minutes.
Keywords
Cite
@article{arxiv.2601.21005,
title = {StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms},
author = {Phillip S. Thomas and Minh Nguyen and Dimitri Bazile and Tucker Allen and Barry Y. Li and Wenfei Li and Mauro Del Ben and Jack Deslippe and Daniel Neuhauser},
journal= {arXiv preprint arXiv:2601.21005},
year = {2026}
}
Comments
29 pages, 5 figures